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CHEMBRIDGE-ZINC02880810

 MMsINC code: MMs00733736
Type: Neutral
Formula: C17H14N2OS
SMILES:   s1c2c(nc1-c1ccc(NC(=O)C3CC3)cc1)cccc2
InChI:   InChI=1/C17H14N2OS/c20-16(11-5-6-11)18-13-9-7-12(8-10-13)17-19-14-3-1-2-4-15(14)21-17/h1-4,7-11H,5-6H2,(H,18,20)

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Potential Energy
Epot(MMFF94)=74.7589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -5.2666  SlogP: 4.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162072  Sterimol/B1: 2.78131  Sterimol/B2: 2.83465  Sterimol/B3: 3.36037
  Sterimol/B4: 5.59192  Sterimol/L: 18.4142 
 
 Surface and Volume Properties
  Accessible surface: 543.088  Positive charged surface: 298.738  Negative charged surface: 244.349  Volume: 281.875
  Hydrophobic surface: 436.396  Hydrophilic surface: 106.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.